4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C25H15Cl2N7O10S2 — CID 136715731

About 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136715731) has the molecular formula C25H15Cl2N7O10S2 and a molecular weight of 708.47 g/mol. Its IUPAC name is 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136715731
• Molecular Formula: C25H15Cl2N7O10S2
• Molecular Weight: 708.47 g/mol
• Exact Mass: 706.97
• IUPAC Name: 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: O=C(Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(C(=O)O)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c1)c1ccc2nc(Cl)c(Cl)nc2c1
• InChI: InChI=1S/C25H15Cl2N7O10S2/c26-21-22(27)30-16-9-11(1-7-15(16)29-21)23(35)28-12-2-8-18(46(42,43)44)17(10-12)31-32-19-20(25(37)38)33-34(24(19)36)13-3-5-14(6-4-13)45(39,40)41/h1-10,33H,(H,28,35)(H,37,38)(H,39,40,41)(H,42,43,44)/b32-31+
• InChIKey: JWNARBGNGZCAFB-QNEJGDQOSA-N
• XLogP: 4.27
• TPSA: 263.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.47
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 136715731) is 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is O=C(Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(C(=O)O)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c1)c1ccc2nc(Cl)c(Cl)nc2c1.

What is the InChIKey of 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The InChIKey is JWNARBGNGZCAFB-QNEJGDQOSA-N. The full InChI is InChI=1S/C25H15Cl2N7O10S2/c26-21-22(27)30-16-9-11(1-7-15(16)29-21)23(35)28-12-2-8-18(46(42,43)44)17(10-12)31-32-19-20(25(37)38)33-34(24(19)36)13-3-5-14(6-4-13)45(39,40)41/h1-10,33H,(H,28,35)(H,37,38)(H,39,40,41)(H,42,43,44)/b32-31+.

What are the key properties of 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 708.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136715731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).